CID 15365402

2-(chloromethyl)pyrimidin-1-ium-1-olate

Structural Information

Molecular Formula
C5H5ClN2O
SMILES
C1=CN=C([N+](=C1)[O-])CCl
InChI
InChI=1S/C5H5ClN2O/c6-4-5-7-2-1-3-8(5)9/h1-3H,4H2
InChIKey
CQXXFUHHJBPEID-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1-oxidopyrimidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

144.00903 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.01631 123.7
[M+Na]+ 166.99825 133.6
[M-H]- 143.00175 123.4
[M+NH4]+ 162.04285 142.4
[M+K]+ 182.97219 126.1
[M+H-H2O]+ 127.00629 122.8
[M+HCOO]- 189.00723 141.6
[M+CH3COO]- 203.02288 162.1
[M+Na-2H]- 164.98370 134.2
[M]+ 144.00848 123.0
[M]- 144.00958 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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